(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid

C10H19NO4S — CID 61137493

IUPAC(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCOCCSCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H19NO4S/c1-7(2)9(10(13)14)11-8(12)6-16-5-4-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyRGIPDAHTFAWGGZ-VIFPVBQESA-N
MW249.33 g/mol
LogP0.59
Rot. Bonds8

About (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 61137493) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID61137493
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCOCCSCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H19NO4S/c1-7(2)9(10(13)14)11-8(12)6-16-5-4-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyRGIPDAHTFAWGGZ-VIFPVBQESA-N
XLogP0.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
N-(4-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 115283379
(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
CID 63307466
3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
2-(2-methoxyethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915012
2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82043220
N-(1-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 43427721
2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569338
2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid
CID 84556867
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid (CID 61137493) is (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid is COCCSCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is RGIPDAHTFAWGGZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)9(10(13)14)11-8(12)6-16-5-4-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61137493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).